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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of https://github.com/LCPQ/quantum_package
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commit
f5315414b0
@ -206,7 +206,7 @@ class H_apply(object):
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do k=1,N_st
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do k=1,N_st
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write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
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i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
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pt2(k)/norm_psi(k), &
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pt2(k)/(norm_psi(k)*norm_psi(k)), &
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wall_1-wall_0
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wall_1-wall_0
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pt2_old(k) = pt2(k)
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pt2_old(k) = pt2(k)
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enddo
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enddo
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@ -20,7 +20,7 @@ for charge in ezfio.nuclei_nucl_charge:
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mo_tot_num = ezfio.mo_basis_mo_tot_num
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mo_tot_num = ezfio.mo_basis_mo_tot_num
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if nb == 0:
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if nb == 0:
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os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(1, mo_tot_num, sys.argv[1]) )
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os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
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else:
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else:
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os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
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os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
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@ -93,12 +93,11 @@ program cisd_sc2_selected
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print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
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print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
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print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)
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print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)
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print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
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print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i))
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
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print*,'degree of excitation of such determinant : ',degree
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print*,'Degree of excitation of this determinant : ',degree
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enddo
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enddo
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print*,'coucou'
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endif
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endif
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call save_wavefunction
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call save_wavefunction
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deallocate(pt2,norm_pert,H_pert_diag)
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deallocate(pt2,norm_pert,H_pert_diag)
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@ -28,5 +28,6 @@ T.set_doc ( """The selection process stops when the energy ratio variation
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is equal to var_pt2_ratio""" )
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is equal to var_pt2_ratio""" )
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T.set_ezfio_name( "var_pt2_ratio" )
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T.set_ezfio_name( "var_pt2_ratio" )
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print T
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print T
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END_SHELL
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END_SHELL
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